REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uh1_1_F DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG PWGAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 G N 0.001 108.801 108.800 -0.000 0.000 3.523 5 G HA2 0.370 4.330 3.960 -0.000 0.000 0.270 5 G HA3 0.370 4.330 3.960 -0.000 0.000 0.270 5 G C -0.303 174.597 174.900 0.000 0.000 1.134 5 G CA -0.416 44.684 45.100 -0.000 0.000 0.825 5 G HN 0.570 nan 8.290 nan 0.000 0.534 6 K N 0.853 121.253 120.400 0.000 0.000 2.213 6 K HA 0.412 4.732 4.320 -0.000 0.000 0.270 6 K C 0.058 176.658 176.600 0.001 0.000 1.002 6 K CA -0.312 55.975 56.287 0.000 0.000 0.868 6 K CB 1.846 34.346 32.500 0.000 0.000 1.093 6 K HN 0.076 nan 8.250 nan 0.000 0.454 7 S N 2.918 118.618 115.700 0.001 0.000 2.549 7 S HA 0.026 4.496 4.470 -0.000 0.000 0.279 7 S C -0.445 174.156 174.600 0.002 0.000 1.321 7 S CA -0.468 57.733 58.200 0.002 0.000 1.054 7 S CB 0.348 63.550 63.200 0.003 0.000 0.899 7 S HN 0.535 nan 8.310 nan 0.000 0.497 8 Q N 2.025 121.826 119.800 0.002 0.000 2.359 8 Q HA 0.788 5.128 4.340 -0.000 0.000 0.275 8 Q C -0.565 175.436 176.000 0.003 0.000 1.082 8 Q CA -1.058 54.745 55.803 0.002 0.000 0.849 8 Q CB 1.762 30.500 28.738 -0.000 0.000 1.377 8 Q HN 0.617 nan 8.270 nan 0.000 0.452 9 T N -2.086 112.471 114.554 0.004 0.000 2.843 9 T HA 0.419 4.769 4.350 -0.000 0.000 0.302 9 T C -0.762 173.942 174.700 0.007 0.000 1.232 9 T CA -0.690 61.414 62.100 0.006 0.000 1.009 9 T CB 1.415 70.289 68.868 0.009 0.000 1.254 9 T HN 0.448 nan 8.240 nan 0.000 0.504 10 V N 2.471 122.391 119.914 0.010 0.000 2.763 10 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 10 V C 0.133 176.236 176.094 0.014 0.000 1.059 10 V CA 0.217 62.523 62.300 0.010 0.000 1.138 10 V CB 0.249 32.081 31.823 0.016 0.000 0.940 10 V HN 0.706 nan 8.190 nan 0.000 0.489 11 I N 5.151 125.725 120.570 0.006 0.000 2.512 11 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 11 I C -0.511 175.599 176.117 -0.012 0.000 1.069 11 I CA -0.761 60.543 61.300 0.006 0.000 1.056 11 I CB 2.085 40.081 38.000 -0.006 0.000 1.229 11 I HN 0.468 nan 8.210 nan 0.000 0.429 12 V N 2.651 122.572 119.914 0.013 0.000 2.630 12 V HA 1.103 5.223 4.120 -0.000 0.000 0.305 12 V C 0.260 176.242 176.094 -0.188 0.000 1.046 12 V CA -0.100 62.176 62.300 -0.040 0.000 0.934 12 V CB 1.000 32.894 31.823 0.118 0.000 1.003 12 V HN 1.093 nan 8.190 nan 0.000 0.451 13 G N 3.622 112.082 108.800 -0.566 0.000 2.316 13 G HA2 0.279 4.239 3.960 -0.000 0.000 0.349 13 G HA3 0.279 4.239 3.960 -0.000 0.000 0.349 13 G C -3.192 171.382 174.900 -0.543 0.000 1.274 13 G CA -0.255 44.311 45.100 -0.890 0.000 1.018 13 G HN 0.980 nan 8.290 nan 0.000 0.486 14 P HA 0.699 nan 4.420 nan 0.000 0.280 14 P C -1.035 175.985 177.300 -0.467 0.000 1.272 14 P CA -0.580 62.322 63.100 -0.329 0.000 0.819 14 P CB 0.702 32.325 31.700 -0.128 0.000 1.122 15 W N 0.027 121.327 121.300 -0.000 0.000 2.656 15 W HA 0.512 5.172 4.660 -0.000 0.000 0.327 15 W C 0.463 176.982 176.519 -0.000 0.000 1.041 15 W CA 0.338 57.683 57.345 -0.000 0.000 1.229 15 W CB 1.737 31.197 29.460 -0.000 0.000 1.397 15 W HN 0.900 nan 8.180 nan 0.000 0.479 16 G N 1.078 109.989 108.800 0.184 0.000 2.341 16 G HA2 0.178 4.138 3.960 -0.000 0.000 0.196 16 G HA3 0.178 4.138 3.960 -0.000 0.000 0.196 16 G C -0.691 174.242 174.900 0.056 0.000 1.231 16 G CA -0.408 44.758 45.100 0.110 0.000 1.155 16 G HN 0.806 nan 8.290 nan 0.000 0.529 17 A N 0.429 123.273 122.820 0.039 0.000 2.565 17 A HA 0.490 4.810 4.320 -0.000 0.000 0.237 17 A C 0.813 178.400 177.584 0.005 0.000 1.053 17 A CA 1.770 53.819 52.037 0.020 0.000 0.755 17 A CB 0.092 19.102 19.000 0.017 0.000 0.980 17 A HN 1.002 nan 8.150 nan 0.000 0.506 18 K N 0.000 120.399 120.400 -0.002 0.000 0.000 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 18 K CA 0.000 56.277 56.287 -0.016 0.000 0.000 18 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000